Thulium Uses
Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)
Ricardo O. Freire and Alfredo M. Simas
Journal of Chemical Theory and Computation, 2010, 6 (7), pp 2019-2023
Supplementary information available.
Example:
tris(Perfluoroacetylacetonato)-triphenylphosphoryl-thulium, CCDC: MIHPAU
MOPAC2009 input and output files: Tm_(MIHPAU).mop Tm_(MIHPAU).arc
Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III)
Freire RO, Rocha GB, Simas AM
CHEMICAL PHYSICS LETTERS, 2006, 425 (1-3), pp 138-141
Example:
((4R,9R,19R,24R)-3,10,18,25,31,32-hexa-azapentacyclo(25.3.1.112,16.04,9.019,24)dotriaconta-1(31),2,10,12,14,16(32),17,25,27,29-decaene)-bis(nitrato-O,O')-thulium(iii), CCDC: MEDNAK
MOPAC2009 input and output files: Tm_(MEDNAK).mop Tm_(MEDNAK).arc
Modeling rare earth complexes: Sparkle/AM1 parameters for thulium (III)
Freire RO, Rocha GB, Simas AM
CHEMICAL PHYSICS LETTERS, 2005, 411 (1-3), pp 61-65
Example:
Tetraqua-(tetraethylene glycol)-thulium, CCDC: KITHAW
MOPAC2009 input and output files: Tm_(KITHAW).mop Tm_(KITHAW).arc
